IF7
Iodine heptafluoride · Iodine(VII) fluoride
Iodine heptafluoride is a thermodynamically stable interhalogen compound that functions as a potent fluorinating agent in chemical synthesis.
About Iodine heptafluoride
Iodine heptafluoride is a distinctive interhalogen compound characterized by its high degree of fluorination. As a thermodynamically stable species situated on the convex hull, it represents a robust chemical configuration that has been extensively documented across numerous structural databases.
This material exhibits semiconducting electronic character, distinguishing it from more common metallic or insulating halides. Its unique structural chemistry and reactivity make it a significant subject of study for researchers investigating high-valence halogen interactions and specialized chemical synthesis.
Key Properties
Cross-validated computational properties for Iodine heptafluoride, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of IF7. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for IF7, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 1.74 | 0.0000 | -1.595 | — |
| Aea2 (No. 41) | orthorhombic | 1.55 | 0.0000 | -3.557 | 2.92 |
| Aea2 (No. 41) | orthorhombic | 1.51 | 0.0000 | -1.307 | — |
| Aea2 (No. 41) | orthorhombic | 1.51 | 0.0001 | -1.307 | — |
| Aea2 (No. 41) | orthorhombic | 1.80 | 0.0063 | -3.551 | 3.75 |
| — | — | 2.06 | 0.0233 | -1.572 | — |
| P2221 (No. 17) | orthorhombic | 1.72 | 0.0472 | -3.510 | 3.86 |
| P1 (No. 1) | triclinic | 1.47 | 0.2173 | -3.340 | 3.52 |
| Cmm2 (No. 35) | orthorhombic | — | — | — | 3.48 |
| P1 (No. 1) | triclinic | — | — | — | 3.40 |
| Cm (No. 8) | monoclinic | — | — | — | 5.64 |
| P2221 (No. 17) | orthorhombic | — | — | — | 3.91 |
Applications
Where Iodine heptafluoride is used.
Patent Landscape
1 patent reference IF7 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9676626 | IF7-derived iodine fluoride compound recovery method and recovery device | — | — |
Frequently Asked Questions
Common questions about Iodine heptafluoride, answered from cross-validated data.
What is IF7?
Iodine heptafluoride is a thermodynamically stable interhalogen compound that functions as a potent fluorinating agent in chemical synthesis.
What is IF7 used for?
What is the band gap of IF7?
Is IF7 a metal, semiconductor, or insulator?
Is IF7 thermodynamically stable?
What is the crystal structure of IF7?
What is the density of IF7?
How many polymorphs of IF7 are known?
What elements does IF7 contain?
Where does the data for IF7 come from?
How It Compares
As a singular interhalogen representative in this context, iodine heptafluoride serves as a benchmark for high-coordination chemistry. It demonstrates the structural versatility possible when iodine achieves its maximum oxidation state, providing a baseline for understanding the stability and electronic behavior of complex polyfluorinated species.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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